5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde

C9H13NO2 — CID 105433419

IUPAC5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde
SMILESCc1nc(C=O)oc1C(C)(C)C
InChIInChI=1S/C9H13NO2/c1-6-8(9(2,3)4)12-7(5-11)10-6/h5H,1-4H3
InChIKeyLBXZZOHTTIXGTC-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.09
Rot. Bonds1

About 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde

5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde (PubChem CID 105433419) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde
PubChem CID105433419
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde
SMILESCc1nc(C=O)oc1C(C)(C)C
InChIInChI=1S/C9H13NO2/c1-6-8(9(2,3)4)12-7(5-11)10-6/h5H,1-4H3
InChIKeyLBXZZOHTTIXGTC-UHFFFAOYSA-N
XLogP2.09
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde?
The IUPAC name of 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde (CID 105433419) is 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde?
The canonical SMILES for 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde is Cc1nc(C=O)oc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde?
The InChIKey is LBXZZOHTTIXGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-8(9(2,3)4)12-7(5-11)10-6/h5H,1-4H3.
What are the key properties of 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde?
5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-1,3-oxazole-2-carbaldehyde is sourced from PubChem (CID 105433419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).